Planta Med 2019; 85(18): 1414
DOI: 10.1055/s-0039-3399702
Abstracts of Short Lectures
Short Lectures Tuesday, September 03, 2019
Short Lectures E: Applied NMR Session
© Georg Thieme Verlag KG Stuttgart · New York

Computer-assisted fully automatic structure revision of organic natural products based on their C13-NMR data using the CSEARCH-protocol

W Robien
University of Vienna, Department for Organic Chemistry, Währinger Straße 38, Vienna, Austria
› Author Affiliations
Further Information

Publication History

Publication Date:
20 December 2019 (online)

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Structure elucidation of organic natural products is a complex task mainly performed using spectroscopic methods. Among the techniques applied, NMR-spectroscopy plays a central role giving a detailed insight into constitution, configuration and conformation of the unknown compound. Despite the tremendous progress made in tailoring sophisticated pulse techniques to solve structural problems, many natural products have been published showing a wrong structure proposal leading to incorrect reference material for subsequent conclusions with the effect of making this erroneous knowledge base statistically more significant. A large number of comprehensive review articles [1],[2] describes the actual situation in detail. From this analysis the necessity of massive software application during every step of the process of structure elucidation can be derived. The automatic peer-reviewing of some 700,000 C13-NMR spectra mainly taken from the public domain literature has revealed a significant number of wrong structure proposals and/or wrong signal assignments [3]. Subsequent application of a structure generator program based on the carbon-NMR data has created reasonable alternatives – in many cases in full agreement with an already known structure revision. Examples will be given showing the immediate need to change the workflow of structure elucidation along the line from spectrum interpretation to peer-reviewing of manuscripts [4].

 

  • References

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